32739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 16 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.0155 0.2188 -0.4549 -0.1765 -1.4155 1.0034 -2.7213 2.334 -3.6595 3.2066 0.6494 -3.0621 -2.7105 2.7014 2.3632 -4.6784 -3.3275 -3.6689 4.2427 2.8407 3.1815 1.5294 -0.1852 3.9466 1.3494 -2.0267 -0.6419 -0.5576 -1.0395 -0.2291 -1.2361 -0.2239 -1.5915 2.2503 -0.9665 0.7575 -0.3217 -2.0482 0.0274 0.502 -1.204 -1.7509 -2.5 -0.7936 1.8027 2.219 0.0666 1.2133 1.9374 0.5759 -0.4881 -0.4842 -0.0439 -0.0354 -1.232 -1.2203 -0.2894 0.6881 0.4281 0.439 0.6964 -0.9245 -1.9817 -1.7203 -0.909 -1.7101 -1.9698 -0.7574 -0.9942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007FE300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13380536 261 17900534571400185547 14120999 15 18338801100279930585 14648413 74 18191584374543468865 14817 1 8532911204632784352 17041 50 18268130003838117653 187816 3 18188778245018799070 20511035 2 17617349107010823608 20671657 53 18273215266100892111 20711985 344 17980193080757049619 21524375 3 17615096207822796353 228727 97 18045224847012328666 23402539 116 18269557130991792078 23418878 81 17983573301707860592 23419403 2 17827110533701301019 23526113 38 18334579070113523410 3250762 1 17974015242748617563 68419 9 16197937732097392203 76951 1 17822838819157898314 81228 2 18124046636990204888 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 228.05 4.3 3.76 1.52 2.81 4.21 -0.43 -1.27 2.85 -3.63 -0.52 0.32 -0.83 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 363.792 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 47 34 48 29 8 40 44 42 31 16 56 58 21 55 26 41 32 45 24 53 49 9 20 18 37 36 51 59 15 5 23 7 28 33 35 54 38 25 39 46 50 19 57 12 4 27 17 10 43 52 22 30 13 6 14 11 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.29 11 0.52 2 -0.48 3 -0.68 4 1.47 5 -0.55 6 -0.55 7 0.28 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 11 0 0 0 0 0 0 0 1 1